ethyl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,19,23,32-heptazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3,5,7(32),10(31),11,13(30),25,28-nonaene-19-carboxylate

C29H34F3N7O5 — CID 56962382

IUPACethyl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,19,23,32-heptazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3,5,7(32),10(31),11,13(30),25,28-nonaene-19-carboxylate
SMILESCCOC(=O)N1CCCCOc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)Nc2ccc(cc2)C(=O)NCCC1
InChIInChI=1S/C29H34F3N7O5/c1-2-42-28(41)39-15-3-4-17-43-23-12-6-20(7-13-23)18-34-25-36-26(38-27(37-25)44-19-29(30,31)32)35-22-10-8-21(9-11-22)24(40)33-14-5-16-39/h6-13H,2-5,14-19H2,1H3,(H,33,40)(H2,34,35,36,37,38)
InChIKeyAAVRFWIVHYWZJR-UHFFFAOYSA-N
MW617.63 g/mol
LogP4.92
Rot. Bonds3

About ethyl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,19,23,32-heptazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3,5,7(32),10(31),11,13(30),25,28-nonaene-19-carboxylate

ethyl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,19,23,32-heptazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3,5,7(32),10(31),11,13(30),25,28-nonaene-19-carboxylate (PubChem CID 56962382) has the molecular formula C29H34F3N7O5 and a molecular weight of 617.63 g/mol. Its IUPAC name is ethyl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,19,23,32-heptazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3,5,7(32),10(31),11,13(30),25,28-nonaene-19-carboxylate.

Molecular Properties

Compound Nameethyl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,19,23,32-heptazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3,5,7(32),10(31),11,13(30),25,28-nonaene-19-carboxylate
PubChem CID56962382
Molecular FormulaC29H34F3N7O5
Molecular Weight617.63 g/mol
Exact Mass617.26
IUPAC Nameethyl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,19,23,32-heptazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3,5,7(32),10(31),11,13(30),25,28-nonaene-19-carboxylate
SMILESCCOC(=O)N1CCCCOc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)Nc2ccc(cc2)C(=O)NCCC1
InChIInChI=1S/C29H34F3N7O5/c1-2-42-28(41)39-15-3-4-17-43-23-12-6-20(7-13-23)18-34-25-36-26(38-27(37-25)44-19-29(30,31)32)35-22-10-8-21(9-11-22)24(40)33-14-5-16-39/h6-13H,2-5,14-19H2,1H3,(H,33,40)(H2,34,35,36,37,38)
InChIKeyAAVRFWIVHYWZJR-UHFFFAOYSA-N
XLogP4.92
TPSA139.83 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.63
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze ethyl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,19,23,32-heptazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3,5,7(32),10(31),11,13(30),25,28-nonaene-19-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,19,23,32-heptazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3,5,7(32),10(31),11,13(30),25,28-nonaene-19-carboxylate?
The IUPAC name of ethyl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,19,23,32-heptazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3,5,7(32),10(31),11,13(30),25,28-nonaene-19-carboxylate (CID 56962382) is ethyl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,19,23,32-heptazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3,5,7(32),10(31),11,13(30),25,28-nonaene-19-carboxylate.
What is the SMILES notation for ethyl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,19,23,32-heptazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3,5,7(32),10(31),11,13(30),25,28-nonaene-19-carboxylate?
The canonical SMILES for ethyl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,19,23,32-heptazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3,5,7(32),10(31),11,13(30),25,28-nonaene-19-carboxylate is CCOC(=O)N1CCCCOc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)Nc2ccc(cc2)C(=O)NCCC1.
What is the InChIKey of ethyl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,19,23,32-heptazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3,5,7(32),10(31),11,13(30),25,28-nonaene-19-carboxylate?
The InChIKey is AAVRFWIVHYWZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N7O5/c1-2-42-28(41)39-15-3-4-17-43-23-12-6-20(7-13-23)18-34-25-36-26(38-27(37-25)44-19-29(30,31)32)35-22-10-8-21(9-11-22)24(40)33-14-5-16-39/h6-13H,2-5,14-19H2,1H3,(H,33,40)(H2,34,35,36,37,38).
What are the key properties of ethyl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,19,23,32-heptazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3,5,7(32),10(31),11,13(30),25,28-nonaene-19-carboxylate?
ethyl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,19,23,32-heptazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3,5,7(32),10(31),11,13(30),25,28-nonaene-19-carboxylate has a molecular weight of 617.63 g/mol, XLogP of 4.92, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,19,23,32-heptazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3,5,7(32),10(31),11,13(30),25,28-nonaene-19-carboxylate is sourced from PubChem (CID 56962382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).